Adsorption and DFT investigations of Cr(VI) removal using nanocrystals decorated with graphene oxide

IF 10.4 1区工程技术 Q1 ENGINEERING, CHEMICAL npj Clean Water Pub Date : 2024-03-13 DOI:10.1038/s41545-024-00306-9

Simranjeet Singh, Amith G. Anil, Basavaraju Uppara, Sushant K. Behera, Bidisha Nath, Pavithra N, Shipra Bhati, Joginder Singh, Nadeem A. Khan, Praveen C. Ramamurthy

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Abstract

In this research, a solvothermal approach is introduced to synthesize a metal-organic frameworks (MOFs) nanocomposite (GO/UiO-66-NDC) for the removal of Cr(VI) from water. A comprehensive analysis was performed to understand the physical, chemical, and structural properties of the MOF nanocomposite. The adsorption behavior of Cr(VI) was investigated by changing various parameters, such as pH, dosage, and concentration, to determine isotherms, thermodynamics, and kinetics. The results showed that the nanocomposite had a high tolerance to pH and thermal stability, with a high adsorption capacity of 157.23 mg g−1 for Cr(VI) at pH 3 due to the presence of zirconium oxide clusters. The density functional theory simulations showed that the nanocomposite had ten times more dynamic delocalized surface states, which enhanced the adsorption capacity and agreed with the experimental results. Furthermore, the nanocomposite exhibited better regeneration performance compared to previously reported materials, making it a promising super-adsorbent for removing Cr(VI) from water.

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使用氧化石墨烯装饰的纳米晶体去除 Cr(VI) 的吸附和 DFT 研究

本研究采用溶热法合成了一种金属有机框架（MOFs）纳米复合材料（GO/UiO-66-NDC），用于去除水中的 Cr(VI)。为了了解 MOF 纳米复合材料的物理、化学和结构特性，对其进行了全面分析。通过改变 pH 值、用量和浓度等各种参数，研究了 Cr(VI) 的吸附行为，确定了等温线、热力学和动力学。结果表明，由于氧化锆团簇的存在，该纳米复合材料对 pH 值和热稳定性具有较高的耐受性，在 pH 值为 3 时对 Cr(VI) 具有 157.23 mg g-1 的高吸附容量。密度泛函理论模拟表明，该纳米复合材料的动态分散表面态增加了十倍，从而提高了吸附能力，这与实验结果一致。此外，与之前报道的材料相比，该纳米复合材料表现出更好的再生性能，使其成为一种有望去除水中六价铬的超级吸附剂。

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来源期刊

npj Clean Water Environmental Science-Water Science and Technology

CiteScore

15.30

自引率

2.60%

发文量

审稿时长

5 weeks

期刊介绍： npj Clean Water publishes high-quality papers that report cutting-edge science, technology, applications, policies, and societal issues contributing to a more sustainable supply of clean water. The journal's publications may also support and accelerate the achievement of Sustainable Development Goal 6, which focuses on clean water and sanitation.